Crystallography Open Database

Information card for entry 4003624

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Structure parameters

Formula	C104 H86 Cl4 N2 O6
Calculated formula	C104 H86 Cl4 N2 O6
Title of publication	1-Mono- and 1,7-Disubstituted Perylene Bisimide Dyes with Voluminous Groups at Bay Positions: In Search for Highly Effective Solid-State Fluorescence Materials
Authors of publication	Stolte, Matthias; Schembri, Tim; Süß, Jasmin; Schmidt, David; Krause, Ana-Maria; Vysotsky, Myroslav O.; Würthner, Frank
Journal of publication	Chemistry of Materials
Year of publication	2020
a	19.1734 ± 0.0007 Å
b	11.1174 ± 0.0004 Å
c	19.4307 ± 0.0008 Å
α	90°
β	104.399 ± 0.001°
γ	90°
Cell volume	4011.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003624.cif
254237	2020-07-14	cif/ Adding structures of 4003624 via cif-deposit CGI script.	4003624.cif